2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 761983
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(C(=O)NC(c2ncncc2)C)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)NC(c1ccncn1)C
• InChI: InChI=1S/C22H25N5O3/c1-14(18-9-10-23-13-25-18)26-20(28)17-11-24-19(27-21(17)29)12-30-16-7-5-15(6-8-16)22(2,3)4/h5-11,13-14H,12H2,1-4H3,(H,26,28)(H,24,27,29)
• InChIKey: NDRGVWLAEIBDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-[(4-tert-butylphenoxy)methyl]-4-hydroxy-N-(1-pyrimidin-4-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.563886
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.0379004
• LogD (pH = 7.4): 4.0376377
• Log P: 4.0379267
• 摩尔折射率: 113.4928 cm^3
• 极化性: 42.881123 Å^3
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.4
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7